ChemSpectra: A web-based spectra editor for analytical data

Abstract ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for IR (infrared spectroscopy), MS (mass spectrometry), and one-dimensional 1 H and 13 C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as web-based tool for the analysis of the most often used types of one-dimensional spectroscopic data in synthetic (organic) chemistry research. It was developed to support in particular processes for the use of open file formats which enable the work according to the FAIR data principles. The software can deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS) proposing these data file types to gain interoperable data. ChemSpectra can be extended to read also other formats as exemplified by selected proprietary mass spectrometry data files of type RAW and NMR spectra files of type FID. The JavaScript-based editor can be integrated with other software, as demonstrated by integration into the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation into a digital work environment that offers additional functionality and sustainable research data management options. ChemSpectra supports different functions for working with spectroscopic data such as zoom functions, peak picking and automatic peak detection according to a default or manually defined threshold. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. Embedded into a web application such as an ELN or a repository, the editor can also be used to generate an association of spectra to a sample and a file management. The file management supports the storage of the original spectra along with the last edited version and an automatically generated image of the spectra in png format. To maximize the benefit of the spectra editor for e.g. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community.

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ChemSpectra: a web-based spectra editor for analytical data

Journal of Cheminformatics ◽

10.1186/s13321-020-00481-0 ◽

2021 ◽

Vol 13 (1) ◽

Cited By ~ 1

Author(s):

Yu-Chieh Huang ◽

Pierre Tremouilhac ◽

An Nguyen ◽

Nicole Jung ◽

Stefan Bräse

Keyword(s):

Mass Spectrometry ◽

Spectroscopic Data ◽

Resonance Spectroscopy ◽

Management Options ◽

Web Based ◽

File Management ◽

Open File ◽

One Dimensional ◽

Chemistry Research ◽

File Formats

AbstractChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for infrared spectroscopy (IR), mass spectrometry (MS), and one-dimensional 1H and 13C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as web-based tool for the analysis of the most often used types of one-dimensional spectroscopic data in synthetic (organic) chemistry research. It was developed to support in particular processes for the use of open file formats which enable the work according to the FAIR data principles. The software can deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS) proposing these data file types to gain interoperable data. ChemSpectra can be extended to read also other formats as exemplified by selected proprietary mass spectrometry data files of type RAW and NMR spectra files of type FID. The JavaScript-based editor can be integrated with other software, as demonstrated by integration into the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation into a digital work environment that offers additional functionality and sustainable research data management options. ChemSpectra supports different functions for working with spectroscopic data such as zoom functions, peak picking and automatic peak detection according to a default or manually defined threshold. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. Embedded into a web application such as an ELN or a repository, the editor can also be used to generate an association of spectra to a sample and a file management. The file management supports the storage of the original spectra along with the last edited version and an automatically generated image of the spectra in png format. To maximize the benefit of the spectra editor for e.g. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community.

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ChemSpectra: A Web-based Spectra Editor for Analytical data

10.21203/rs.3.rs-44215/v1 ◽

2020 ◽

Author(s):

Yu-Chieh Huang ◽

Pierre Tremouilhac ◽

An Nguyen ◽

Nicole Jung ◽

Stefan Bräse

Keyword(s):

Mass Spectrometry ◽

Spectroscopic Data ◽

Analytical Data ◽

Reference Signal ◽

Resonance Spectroscopy ◽

Management Options ◽

Web Based ◽

File Management ◽

One Dimensional ◽

Chemistry Research

Abstract ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for IR (infrared spectroscopy), MS (mass spectrometry), and one dimensional 1H and 13C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as work instrument for the analysis of the most often used types of one dimensional spectroscopic data in synthetic (organic) chemistry research. The software is able to deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS), allowing the further extension to other formats as exemplarily shown for selected proprietary mass spectrometry data files of type RAW and NMR spectra files of type FID. The JavaScript based editor can be integrated with other software, which was shown for the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation to a digital work environment that offers additional functionality and sustainable research data management options. ChemSpectra supports different functions for the work with spectroscopic data such as zoom functions, peak picking and the automatic peak detection according to a default or manually defined threshold. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. Embedded to a web application such as an ELN or a repository, the editor additionally allows the association to a sample and a file management. The file management supports the storage of the original spectra along with the last edited version and an automatically generated image of the spectra in png format. To maximize the benefit of the spectra editor for e.g. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community.

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A new tetracyclic diterpenoid from the seeds of Euphorbia lathyris

Journal of Chemical Research ◽

10.1177/1747519819901101 ◽

2020 ◽

Vol 44 (5-6) ◽

pp. 322-325

Author(s):

Lie-Feng Ma ◽

Yue Zhang ◽

Xuan Zhang ◽

Meng-Jia Chen ◽

Zha-Jun Zhan ◽

...

Keyword(s):

Mass Spectrometry ◽

Nuclear Magnetic Resonance ◽

High Resolution ◽

Spectroscopic Data ◽

Resonance Spectroscopy ◽

Ionization Mass ◽

Two Dimensional ◽

Detailed Interpretation ◽

A Minor ◽

Euphorbia Lathyris

Eupholathone, a minor diterpenoid with an unusual tetracyclic skeleton, was obtained from the seeds of Euphorbia lathyris, along with two known lathyrane diterpenoids, euphorbia factors L2 and L3. The structure of eupholathone was elucidated by detailed interpretation of its spectroscopic data, especially two-dimensional nuclear magnetic resonance spectroscopy and high-resolution electrospray ionization mass spectrometry.

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Analysis of proteins copurifying with the cd4/lck complex using one-dimensional polyacrylamide gel electrophoresis and mass spectrometry: comparison with affinity-tag based protein detection and evaluation of different solubilization methods

Journal of the American Society for Mass Spectrometry ◽

10.1016/s1044-0305(03)00895-x ◽

2004 ◽

Author(s):

O Bernhard

Keyword(s):

Mass Spectrometry ◽

Gel Electrophoresis ◽

Polyacrylamide Gel Electrophoresis ◽

Protein Detection ◽

Polyacrylamide Gel ◽

Affinity Tag ◽

One Dimensional

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Nuclear Magnetic Resonance Spectroscopy and Mass Spectrometry-based Metabolomics for Cancer Diagnosis

CHINESE JOURNAL OF ANALYTICAL CHEMISTRY (CHINESE VERSION) ◽

10.3724/sp.j.1096.2012.10542 ◽

2013 ◽

Vol 40 (12) ◽

pp. 1933-1937

Author(s):

Hai-Wei GU ◽

Yun-Peng QI ◽

Ning XU ◽

Jian-Hua DING ◽

Yan-Bo AN ◽

...

Keyword(s):

Mass Spectrometry ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Cancer Diagnosis ◽

Resonance Spectroscopy ◽

Nuclear Magnetic

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N,N-Bis(Hexyl α-d-Acetylmannosyl) Acrylamide

Molbank ◽

10.3390/m1255 ◽

2021 ◽

Vol 2021 (3) ◽

pp. M1255

Author(s):

Atsushi Miyagawa ◽

Shinya Ohno ◽

Hatsuo Yamamura

Keyword(s):

Mass Spectrometry ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Side Reaction ◽

Resonance Spectroscopy ◽

Biological Functions ◽

Unknown Compound ◽

Acrylamide Monomer

Glycosyl monomers for the assembly of multivalent ligands are typically synthesized using carbohydrates with biological functions and polymerizable functional groups such as acrylamide or styrene introduced into the carbohydrate aglycon, and monomers polymerized using a radical initiator. Herein, we report the acryloylation of 6-aminohexyl α-mannoside and its conversion into the glycosyl monomer bearing an acrylamide group. The general acryloylation procedure afforded the desired N-hexyl acetylmannosyl acrylamide monomer as well as an unexpected compound with a close Rf value. The compounds were separated and analyzed by nuclear magnetic resonance spectroscopy and mass spectrometry, which revealed the unknown compound to be the bivalent N,N-bis(hexyl α-d-acetylmannosyl) acrylamide monomer, which contains two hexyl mannose units and one acrylamide group. To the best of our knowledge, this side reaction has not previously been disclosed, and may be useful for the construction of multivalent sugar ligands.

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